Please note that LibreCat no longer supports Internet Explorer versions 8 or 9 (or earlier).
We recommend upgrading to the latest Internet Explorer, Google Chrome, or Firefox.
727 Publications
2020 | Journal Article | LibreCat-ID: 17066
Aldahhak, H., Powroźnik, P., Pander, P., Jakubik, W., Dias, F. B., Schmidt, W. G., Gerstmann, U., & Krzywiecki, M. (2020). Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures. The Journal of Physical Chemistry C, 124, 6090–6102. https://doi.org/10.1021/acs.jpcc.9b11116
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 17068
Braun, C., Neufeld, S., Gerstmann, U., Sanna, S., Plaickner, J., Speiser, E., Esser, N., & Schmidt, W. G. (2020). Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces. Physical Review Letters, 124(14). https://doi.org/10.1103/physrevlett.124.146802
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 17069
Biktagirov, T., Schmidt, W. G., & Gerstmann, U. (2020). Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits. Physical Review Research, 2(2). https://doi.org/10.1103/physrevresearch.2.022024
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 19194
Biktagirov, T., Schmidt, W. G., & Gerstmann, U. (2020). Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits. Physical Review Research. https://doi.org/10.1103/physrevresearch.2.022024
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 19193
Niederhausen, J., MacQueen, R. W., Lips, K., Aldahhak, H., Schmidt, W. G., & Gerstmann, U. (2020). Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon. Langmuir, 9099–9113. https://doi.org/10.1021/acs.langmuir.0c01154
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 19654
Krenz, M., Gerstmann, U., & Schmidt, W. G. (2020). Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory. ACS Omega, 24057–24063. https://doi.org/10.1021/acsomega.0c03483
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 22883
Zuo, R., Song, X., Meier, T., & Yang, W. (2020). Carrier-wave population transfer in semiconductors. Journal of Physics: Conference Series, 1412(8), Article 082005. https://doi.org/10.1088/1742-6596/1412/8/082005
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 40444
von Bardeleben, H. J., Rauls, E., & Gerstmann, U. (2020). Carbon vacancy-related centers in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mn>3</mml:mn><mml:mi>C</mml:mi></mml:math>-silicon carbide: Negative-<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>U</mml:mi></mml:math> properties and structural transformation. Physical Review B, 101(18), Article 184108. https://doi.org/10.1103/physrevb.101.184108
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 17070
Navickas, M., Giriūnas, L., Kalendra, V., Biktagirov, T., Gerstmann, U., Schmidt, W. G., Mączka, M., Pöppl, A., Banys, J., & Šimėnas, M. (2020). Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework. Physical Chemistry Chemical Physics, 22, 8513–8521. https://doi.org/10.1039/d0cp01612h
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 29745
Biktagirov, T., & Gerstmann, U. (2020). Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids. Physical Review Research, 2(2), Article 023071. https://doi.org/10.1103/physrevresearch.2.023071
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 19189 | 
Badalov, S., Wilhelm, R., & Schmidt, W. G. (2020). Photocatalytic properties of graphene‐supported titania clusters from density‐functional theory. Journal of Computational Chemistry, 1921–1930. https://doi.org/10.1002/jcc.26363
LibreCat
| Files available
| DOI
| Download (ext.)
2020 | Conference Paper | LibreCat-ID: 20770
Hannes, W.-R., & Meier, T. (2020). k.p-based multiband simulations of non-degenerate two-photon absorption in bulk GaAs. In M. Betz & A. Y. Elezzabi (Eds.), Ultrafast Phenomena and Nanophotonics XXIV (Vol. 11278, p. 112780S). https://doi.org/10.1117/12.2545924
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 20682
Bocchini, A., Eigner, C., Silberhorn, C., Schmidt, W. G., & Gerstmann, U. (2020). Understanding gray track formation in KTP: Ti^3+ centers studied from first principles. Phys. Rev. Materials, 4, 124402. https://doi.org/10.1103/PhysRevMaterials.4.124402
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 22266
Grabo, M., Staggenborg, C., Philippi, K. A., & Kenig, E. (2020). Modeling and Optimization of Rectangular Latent Heat Storage Elements in an Air-Guided Heat Storage System. Frontiers in Energy Research, 8, Article 571787. https://doi.org/10.3389/fenrg.2020.571787
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 15945
Tinkloh, S. R., Wu, T., Tröster, T., & Niendorf, T. (2020). A micromechanical-based finite element simulation of process-induced residual stresses in metal-CFRP-hybrid structures. Composite Structures, 238, Article 111926. https://doi.org/10.1016/j.compstruct.2020.111926
LibreCat
| DOI
2020 | Conference Paper | LibreCat-ID: 23409
Bertling, R., Hack, M., Ausner, I., & Kenig, E. (2020). CFD Simulation of Film and Rivulet Flows on Microstructured Surfaces. 30th European Symposium on Computer Aided Process Engineering.
LibreCat
2020 | Journal Article | LibreCat-ID: 20580
Ma, X., Berger, B., Aßmann, M., Driben, R., Meier, T., Schneider, C., Höfling, S., & Schumacher, S. (2020). Realization of all-optical vortex switching in exciton-polariton condensates. Nature Communications, 11(1), 897. https://doi.org/10.1038/s41467-020-14702-5
LibreCat
| DOI
| PubMed | Europe PMC
2020 | Journal Article | LibreCat-ID: 16277 |
Kühne, T., Iannuzzi, M., Ben, M. D., Rybkin, V. V., Seewald, P., Stein, F., Laino, T., Khaliullin, R. Z., Schütt, O., Schiffmann, F., Golze, D., Wilhelm, J., Chulkov, S., Mohammad Hossein Bani-Hashemian, M. H. B.-H., Weber, V., Borstnik, U., Taillefumier, M., Jakobovits, A. S., Lazzaro, A., … Hutter, J. (2020). CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. The Journal of Chemical Physics, 152(19), Article 194103. https://doi.org/10.1063/5.0007045
LibreCat
| Files available
| DOI
| Download (ext.)
| arXiv
2020 | Conference Paper | LibreCat-ID: 16898
Lass, M., Schade, R., Kühne, T., & Plessl, C. (2020). A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K. Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), 1127–1140. https://doi.org/10.1109/SC41405.2020.00084
LibreCat
| DOI
| Download (ext.)
| arXiv
2020 | Conference Paper | LibreCat-ID: 21632
Meyer, M., Kenter, T., & Plessl, C. (2020). Evaluating FPGA Accelerator Performance with a Parameterized OpenCL Adaptation of Selected Benchmarks of the HPCChallenge Benchmark Suite. 2020 IEEE/ACM International Workshop on Heterogeneous High-Performance Reconfigurable Computing (H2RC). https://doi.org/10.1109/h2rc51942.2020.00007
LibreCat
| Files available
| DOI
| Download (ext.)